.. This file is autogenerated by dev/scripts/generate_page.py

GST-GAP-22
==========

.. grid:: 1 1 2 2
    
    .. grid-item::

        .. raw:: html
            :file: ../_static/visualisations/GST-GAP-22.html

    .. grid-item::
        :class: info-card

        The complete dataset used for training the `GST-GAP-22 <https://doi.org/10.1038/s41928-023-01030-x>`_ interatomic potential,
        as labelled using the PBE functional.
        This dataset covers a range of compositions along the :math:`\text{GeTe} \rightarrow \text{Sb}_2\text{Te}_3` pseudo-binary line, and
        was created using a two-step iterative process. More details are available in the paper's `supplementary information <https://static-content.springer.com/esm/art%3A10.1038%2Fs41928-023-01030-x/MediaObjects/41928_2023_1030_MOESM1_ESM.pdf>`__.
        The original data were obtained from `Zenodo <https://zenodo.org/records/8208202>`_.
        


.. code-block:: pycon

    >>> from load_atoms import load_dataset
    >>> load_dataset("GST-GAP-22")
    GST-GAP-22:
        structures: 2,692
        atoms: 341,132
        species:
            Te: 54.51%
            Ge: 23.64%
            Sb: 21.85%
        properties:
            per atom: (forces)
            per structure: (config_type, energy, sub_config, virial)
    


License
-------

This dataset is licensed under the `CC BY 4.0 <https://creativecommons.org/licenses/by/4.0/deed.en>`_ license.


Citation
--------

If you use this dataset in your work, please cite the following:

.. code-block:: latex
    
    @article{Zhou-23-10,
        title = {Device-Scale Atomistic Modelling of Phase-Change Memory Materials},
        author = {Zhou, Yuxing and Zhang, Wei and Ma, En and Deringer, Volker L.},
        year = {2023},
        journal = {Nature Electronics},
        volume = {6},
        number = {10},
        pages = {746--754},
        doi = {10.1038/s41928-023-01030-x},
    }


Properties
----------

**Per-atom**:

.. list-table::
    :header-rows: 1

    * - Property
      - Units
      - Type
      - Description
    * - :code:`forces`
      - eV/Å
      - :class:`ndarray(N, 3) <numpy.ndarray>`
      - force vectors (PBE DFT)


**Per-structure**:
    
.. list-table::
    :header-rows: 1

    * - Property
      - Units
      - Type
      - Description
    * - :code:`energy`
      - eV
      - :class:`~float64`
      - total structure energy (PBE DFT)

    * - :code:`virial`
      - eV
      - :class:`ndarray(3, 3) <numpy.ndarray>`
      - virial stress tensor (PBE DFT)

    * - :code:`config_type`
      - 
      - :class:`~str`
      - category of structure



Miscellaneous information
-------------------------

``GST-GAP-22`` is imported as an 
:class:`~load_atoms.atoms_dataset.InMemoryAtomsDataset`:

.. dropdown:: Importer script for :code:`GST-GAP-22`

    .. literalinclude:: ../../../src/load_atoms/database/importers/gst_gap_22.py
       :language: python



.. dropdown:: :class:`~load_atoms.database.DatabaseEntry` for :code:`GST-GAP-22`

    .. code-block:: yaml

        name: GST-GAP-22
        year: 2022
        description: |
            The complete dataset used for training the `GST-GAP-22 <https://doi.org/10.1038/s41928-023-01030-x>`_ interatomic potential,
            as labelled using the PBE functional.
            This dataset covers a range of compositions along the :math:`\text{GeTe} \rightarrow \text{Sb}_2\text{Te}_3` pseudo-binary line, and
            was created using a two-step iterative process. More details are available in the paper's `supplementary information <https://static-content.springer.com/esm/art%3A10.1038%2Fs41928-023-01030-x/MediaObjects/41928_2023_1030_MOESM1_ESM.pdf>`__.
            The original data were obtained from `Zenodo <https://zenodo.org/records/8208202>`_.
        category: Potential Fitting
        minimum_load_atoms_version: 0.2
        citation: |
            @article{Zhou-23-10,
                title = {Device-Scale Atomistic Modelling of Phase-Change Memory Materials},
                author = {Zhou, Yuxing and Zhang, Wei and Ma, En and Deringer, Volker L.},
                year = {2023},
                journal = {Nature Electronics},
                volume = {6},
                number = {10},
                pages = {746--754},
                doi = {10.1038/s41928-023-01030-x},
            }
        license: CC BY 4.0
        per_atom_properties:
            forces:
                desc: force vectors (PBE DFT)
                units: eV/Å
        per_structure_properties:
            energy:
                desc: total structure energy (PBE DFT)
                units: eV
            virial:
                desc: virial stress tensor (PBE DFT)
                units: eV
            config_type:
                desc: category of structure
        representative_structure: 1894
        
        
        # TODO: remove after Dec 2024
        # backwards compatability: unused as of 0.3.0
        files:
             - name: refitted_GST-GAP-22_PBE.xyz
               hash: e4c467026dc0